Information card for entry 2102208

Structure parameters

• Chemical name: diethylstilbestrol acetone solvate (1/1)
• Formula: C21 H26 O3
• Calculated formula: C21 H26 O3
• SMILES: CC(=O)C.CCC(=C(\c1ccc(cc1)O)CC)/c1ccc(cc1)O
• Title of publication: Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example
• Authors of publication: Görbitz, Carl Henrik; Hersleth, Hans-Petter
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1094 - 1102
• a: 9.6266 ± 0.0015 Å
• b: 13.662 ± 0.002 Å
• c: 15.365 ± 0.002 Å
• α: 69.979 ± 0.002°
• β: 77.853 ± 0.002°
• γ: 83.927 ± 0.003°
• Cell volume: 1854.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No